Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T91959 Target Info
Target Name NAD-dependent deacetylase sirtuin-3 (SIRT3)
Synonyms hSIRT3; SIR2L3; SIR2-like protein 3; Regulatory protein SIR2 homolog 3
Target Type Literature-reported Target
Gene Name SIRT3
Biochemical Class Sirtuin family. Class I subfamily
UniProt ID
SIR3_HUMAN
Ligand General Information  Top
Ligand Name 5-[(E)-2-(4-bromophenyl)vinyl]benzene-1,3-diol Ligand Info
Canonical SMILES C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)Br
InChI 1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
InChIKey NCJVLKFAQIWASE-OWOJBTEDSA-N
PubChem Compound ID 18475115
Drug Binding Sites of Target  Top
PDB ID: 4C78      Complex of human Sirt3 with Bromo-Resveratrol and ACS2 peptide
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
KLSLQDVAEL
131
IRARACQRVV
141
VMVGAGISTP
151
SGIPDFRSDL
173
PYPEAIFELP
183

FFFHNPKPFF
193
TLAKELYPGN
203
YKPNVTHYFL
213
RLLHDKGLLL
223
RLYTQNIDGL
233

ERVSGIPASK
243
LVEAHGTFAS
253
ATCTVCQRPF
263
PGEDIRADVM
273
ADRVPRCPVC
283

TGVVKPDIVF
293
FGEPLPQRFL
303
LHVVDFPMAD
313
LLLILGTSLE
323
VEPFASLTEA
333

VRSSVPRLLI
343
NRDLVGPLAW
353
HPRSRDVAQL
363
GDVVHGVESL
373
VELLGWTEEM
383

RDLVQRETGK
393
L
Residue
Distance (Å)
ARG139
2.922
PRO310
3.941
MET311
2.474
Residue
Distance (Å)
ALA312
3.740
ASP313
3.670
ARG335
3.230
PDB ID: 4C7B      Complex of human Sirt3 with Bromo-Resveratrol and Fluor-De-Lys peptide
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
KLSLQDVAEL
131
IRARACQRVV
141
VMVGAGISTP
151
SGIPDFRQYD
172
LPYPEAIFEL
182

PFFFHNPKPF
192
FTLAKELYPG
202
NYKPNVTHYF
212
LRLLHDKGLL
222
LRLYTQNIDG
232

LERVSGIPAS
242
KLVEAHGTFA
252
SATCTVCQRP
262
FPGEDIRADV
272
MADRVPRCPV
282

CTGVVKPDIV
292
FFGEPLPQRF
302
LLHVVDFPMA
312
DLLLILGTSL
322
EVEPFASLTE
332

AVRSSVPRLL
342
INRDLVGPLA
352
WHPRSRDVAQ
362
LGDVVHGVES
372
LVELLGWTEE
382

MRDLVQRETG
392
K
Residue
Distance (Å)
GLY145
4.429
ALA146
3.691
SER149
4.443
ILE154
4.252
ASP156
4.578
PHE157
3.433
ARG158
4.099
TYR171
4.763
LEU173
3.535
Residue
Distance (Å)
PRO176
3.944
ILE179
3.852
PHE180
3.712
LEU195
3.848
LEU199
4.701
GLN228
3.684
ASN229
2.743
ILE230
3.765
ASP231
2.775
References  Top
REF 1 Crystal structures of Sirt3 complexes with 4'-bromo-resveratrol reveal binding sites and inhibition mechanism. Chem Biol. 2013 Nov 21;20(11):1375-85.

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